[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H29ClN6O4 — CID 134282879

IUPAC[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)CC1
InChIInChI=1S/C25H29ClN6O4/c1-31-6-8-32(9-7-31)25(35)15-2-5-18(20(26)10-15)22(34)19-11-27-23-21(19)24(29-14-28-23)30-16-3-4-17(12-33)36-13-16/h2,5,10-11,14,16-17,33H,3-4,6-9,12-13H2,1H3,(H2,27,28,29,30)/t16-,17+/m1/s1
InChIKeyYJSINVATYSMQGH-SJORKVTESA-N
MW513.00 g/mol
LogP2.18
Rot. Bonds6

About [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 134282879) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID134282879
Molecular FormulaC25H29ClN6O4
Molecular Weight513.00 g/mol
Exact Mass512.19
IUPAC Name[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)CC1
InChIInChI=1S/C25H29ClN6O4/c1-31-6-8-32(9-7-31)25(35)15-2-5-18(20(26)10-15)22(34)19-11-27-23-21(19)24(29-14-28-23)30-16-3-4-17(12-33)36-13-16/h2,5,10-11,14,16-17,33H,3-4,6-9,12-13H2,1H3,(H2,27,28,29,30)/t16-,17+/m1/s1
InChIKeyYJSINVATYSMQGH-SJORKVTESA-N
XLogP2.18
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxamide
CID 134283258
(S)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)tetrahydrofuran-2-carboxamide
CID 134282770
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d] pyrimidine-5-carbonyl)phenyl) benzamide
CID 134282787
(2-chlorophenyl)(4-((trans-4-hydroxy-4-(methoxymethyl)cyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134282805
(2-chloro-4-(phenylamino)phenyl) (4-(((3R,6S)-6-(hydroxymethyl) tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl) methanone
CID 134282854
(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)((3S,5R)-3,5-dimethylpiperazin-1-yl)methanone
CID 134282856
N-(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)tetrahydro-2H-pyran-4-carboxamide
CID 134282868
(R)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-2-hydroxypropanamide
CID 134282870
(4-chloro-3-(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 134282880
(S)-N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-2-methoxypropanamide
CID 134282881
cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-N-(tetrahydro-2H-pyran-4-yl)cyclohexane-1-carboxamide
CID 134282884
N-(cis-4-((5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)-N-methyl-2-(tetrahydro-2H-pyran-4-yl)acetamide
CID 134282885

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 134282879) is [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(C(=O)c3c[nH]c4ncnc(N[C@@H]5CC[C@@H](CO)OC5)c34)c(Cl)c2)CC1.
What is the InChIKey of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YJSINVATYSMQGH-SJORKVTESA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-31-6-8-32(9-7-31)25(35)15-2-5-18(20(26)10-15)22(34)19-11-27-23-21(19)24(29-14-28-23)30-16-3-4-17(12-33)36-13-16/h2,5,10-11,14,16-17,33H,3-4,6-9,12-13H2,1H3,(H2,27,28,29,30)/t16-,17+/m1/s1.
What are the key properties of [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 513.00 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 134282879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).